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COMGENEX-ZINC06837367

 MMsINC code: MMs01215685
Type: Neutral
Formula: C23H22N2O2
SMILES:   o1cccc1CNC(=O)CC(c1ccc(cc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N2O2/c1-16-8-10-17(11-9-16)20(13-23(26)25-14-18-5-4-12-27-18)21-15-24-22-7-3-2-6-19(21)22/h2-12,15,20,24H,13-14H2,1H3,(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.441 g/mol  logS: -5.40015  SlogP: 5.17412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125415  Sterimol/B1: 2.22528  Sterimol/B2: 4.07826  Sterimol/B3: 4.21453
  Sterimol/B4: 10.9864  Sterimol/L: 17.1242 
 
 Surface and Volume Properties
  Accessible surface: 658.342  Positive charged surface: 378.828  Negative charged surface: 277.253  Volume: 361.625
  Hydrophobic surface: 567.846  Hydrophilic surface: 90.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.